Dear AMBER user,
When I try to start MD simulation, I get an error:
| ERROR: nfft3 must be in the range of 6 to 512!
| ERROR: alpha must be in the range of 0.30000E+02 to 0.15000E+03!
| ERROR: beta must be in the range of 0.30000E+02 to 0.15000E+03!
| ERROR: gamma must be in the range of 0.30000E+02 to 0.15000E+03!
Here is my input file:
&cntrl
imin=0,irest=0,ntx=1,
nstlim=50000,dt=0.001,
ntc=2,ntf=2,
cut=8.0,
ntb=1,
ntpr=500,
ntwx=500,
ntt=3,
gamma_ln=2.0,
tempi=0.0,
temp0=310.0,
ntr=1,
restraintmask=':1-3254',
restraint_wt=5.0,
/
Topology file contains correct information about box. It's amazing that
practically the same system goes well under this conditions.
Regards,
Dmitry Karlov
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jun 15 2012 - 04:00:04 PDT
